N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H13F2N3O2 — CID 80594714

IUPACN-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13F2N3O2/c13-8-1-2-9(14)7(5-8)6-16-11(18)12(3-4-12)10(15)17-19/h1-2,5,19H,3-4,6H2,(H2,15,17)(H,16,18)
InChIKeyIPCMQHKPRMDIPG-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.11
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80594714) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80594714
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCc2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13F2N3O2/c13-8-1-2-9(14)7(5-8)6-16-11(18)12(3-4-12)10(15)17-19/h1-2,5,19H,3-4,6H2,(H2,15,17)(H,16,18)
InChIKeyIPCMQHKPRMDIPG-UHFFFAOYSA-N
XLogP1.11
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
N-[2-(2-fluorophenyl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80591512
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
N-(2-chloro-5-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 107530743
N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593591
N-[(2,5-difluorophenyl)methyl]-2-hydrazinyl-2-oxoacetamide
CID 63791911
1-(diaminomethylidene)-3-[(2,5-difluorophenyl)methyl]urea;hydrochloride
CID 19360530
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80596832
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
1-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80599154
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
2-[(2,5-difluorophenyl)methylamino]ethylurea
CID 83111439

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80594714) is N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)NCc2cc(F)ccc2F)CC1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is IPCMQHKPRMDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-8-1-2-9(14)7(5-8)6-16-11(18)12(3-4-12)10(15)17-19/h1-2,5,19H,3-4,6H2,(H2,15,17)(H,16,18).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 269.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80594714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).